Natural Product: NPC471867

Natural Product ID:  NPC471867
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C17H27N3
Standard InCHIKey:  CBLDAFLGMLRBJJ-BEKUSENUSA-N
Standard InCHI:  InChI=1S/C17H27N3/c1-3-4-5-6-7-13-11(2)10-12-8-9-14-15(12)16(13)20-17(18)19-14/h5-6,11-12,14-15H,3-4,7-10H2,1-2H3,(H3,18,19,20)/b6-5-/t11-,12+,14+,15-/m1/s1
Canonical SMILES:  CCC/C=CCC1=C2NC(=N)N[C@@H]3[C@H]2[C@H](C[C@H]1C)CC3
First Find Year:  
Max Developmental Stage:  
Synthetic Gene Cluster:   ;

  Species Source

  Biological Activity

  Similar Natural Products in NPASS

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient

●  The left chart: Distribution of similarity level between NPC471867 and all remaining natural products in the NPASS database.
●  The right table: Most similar natural products (Tc>=0.56 or Top200).

  Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

●  The left chart: Distribution of similarity level between NPC471867 and all drugs/candidates.
●  The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

Structure

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External Identifiers

PubChem CID   90676179
ChEMBL   CHEMBL3261946
ZINC  

Physicochemical Properties

Molecular Weight:  273.22
ALogP:  -0.3354
MLogP:  3
XLogP:  4.883
# Rotatable Bonds:  6
Polar Surface Area:  47.91
# H-Bond Aceptor:  3
# H-Bond Donor:  3
# Rings:  3
# Heavy Atoms:  20

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Similar NPs/Drugs